[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C20H22N2O4S — CID 37325499

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESNC(=O)CCN(C(=O)COC(=O)CCSc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c21-18(23)11-13-22(16-7-3-1-4-8-16)19(24)15-26-20(25)12-14-27-17-9-5-2-6-10-17/h1-10H,11-15H2,(H2,21,23)
InChIKeyXLCWDGBPUTZXFW-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.62
Rot. Bonds10

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 37325499) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID37325499
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESNC(=O)CCN(C(=O)COC(=O)CCSc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c21-18(23)11-13-22(16-7-3-1-4-8-16)19(24)15-26-20(25)12-14-27-17-9-5-2-6-10-17/h1-10H,11-15H2,(H2,21,23)
InChIKeyXLCWDGBPUTZXFW-UHFFFAOYSA-N
XLogP2.62
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 46644800
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 37324858
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 27312565
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24526856
3-(N-[2-(2,6-dichlorophenoxy)acetyl]anilino)propanamide
CID 51263825
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55449115
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
N-ethyl-N-phenyl-3-phenylsulfanylpropanamide
CID 132965267
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 27323808

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 37325499) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is NC(=O)CCN(C(=O)COC(=O)CCSc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is XLCWDGBPUTZXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c21-18(23)11-13-22(16-7-3-1-4-8-16)19(24)15-26-20(25)12-14-27-17-9-5-2-6-10-17/h1-10H,11-15H2,(H2,21,23).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 386.47 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 37325499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).